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Collection's Items (Sorted by Submit Date in Descending order): 3081 to 3100 of 14192
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Mar-2025 | Tebupirimfos_CONF81_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1584.19724784; Eh | |||
 | 20-Mar-2025 | Tebupirimfos_CONF84_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1584.19751176; Eh | |||
 | 20-Mar-2025 | Tebupirimfos_CONF86_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1584.19503842; Eh | |||
 | 20-Mar-2025 | Tebupirimfos_CONF87_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1584.19490641; Eh | |||
 | 20-Mar-2025 | Tebupirimfos_CONF88_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1584.19512055; Eh | |||
 | 20-Mar-2025 | Tebupirimfos_CONF89_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1584.19711055; Eh | |||
 | 20-Mar-2025 | Tebupirimfos_CONF90_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1584.19704268; Eh | |||
 | 20-Mar-2025 | Tebupirimfos_CONF91_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1584.19498818; Eh | |||
 | 20-Mar-2025 | Tebupirimfos_CONF92_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1584.19726506; Eh | |||
 | 20-Mar-2025 | Tebupirimfos_CONF93_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1584.19728199; Eh | |||
 | 20-Mar-2025 | Tebupirimfos_CONF94_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1584.19710538; Eh | |||
 | 20-Mar-2025 | Tebupirimfos_CONF95_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1584.19742244; Eh | |||
 | 20-Mar-2025 | Tebupirimfos_CONF99_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1584.19678735; Eh | |||
 | 20-Mar-2025 | Tebupirimfos_CONF102_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1584.18567792; Eh | |||
 | 20-Mar-2025 | Tebupirimfos_CONF104_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1584.18467951; Eh | |||
 | 20-Mar-2025 | Tebupirimfos_CONF106_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1584.18520205; Eh | |||
 | 20-Mar-2025 | Tebupirimfos_CONF109_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1584.18562488; Eh | |||
 | 20-Mar-2025 | Tebupirimfos_CONF11_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1584.18543905; Eh | |||
 | 20-Mar-2025 | Tebupirimfos_CONF110_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1584.18559600; Eh | |||
 | 20-Mar-2025 | Tebupirimfos_CONF111_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1584.18585824; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 3081 to 3100 of 14192
Discover
Calculation type
- 12998 Single point
- 1194 Geometry optimization Minimum